CAS 15568-92-0 | 1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-[(phenylamino)methylene]- | CAS Number 15568-92-0

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15568-92-0 | 1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-[(phenylamino)methylene]-

CAS No: 15568-92-0 Catalog No: AG001O48 MDL No:MFCD00100693

Product Description

Catalog Number:

AG001O48

Chemical Name:

1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-[(phenylamino)methylene]-

CAS Number:

15568-92-0

Molecular Formula:

C13H13NO4

Molecular Weight:

247.2466

MDL Number:

MFCD00100693

IUPAC Name:

5-(anilinomethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

InChI:

InChI=1S/C13H13NO4/c1-13(2)17-11(15)10(12(16)18-13)8-14-9-6-4-3-5-7-9/h3-8,14H,1-2H3

InChI Key:

GTAWFIKDUIDKEP-UHFFFAOYSA-N

SMILES:

O=C1OC(C)(C)OC(=O)C1=CNc1ccccc1

Properties

Complexity:

359

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

247.084g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

247.25g/mol

Monoisotopic Mass:

247.084g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

64.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.4

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501